Experiment: 5ZPV

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D HNCACB	0.5 mM [U-13C; U-15N] TRX3	90% H2O/10% D2O	20 mM	6.5	1 atm	298	Bruker AVANCE 800
2	3D CBCA(CO)NH	0.5 mM [U-13C; U-15N] TRX3	90% H2O/10% D2O	20 mM	6.5	1 atm	298	Bruker AVANCE 800
3	3D CC(CO)NH	0.5 mM [U-13C; U-15N] TRX3	90% H2O/10% D2O	20 mM	6.5	1 atm	298	Bruker AVANCE 800
4	3D HCC(CO)NH	0.5 mM [U-13C; U-15N] TRX3	90% H2O/10% D2O	20 mM	6.5	1 atm	298	Bruker AVANCE 800
5	3D NOESY	0.5 mM [U-13C; U-15N] TRX3	90% H2O/10% D2O	20 mM	6.5	1 atm	298	Bruker AVANCE 800

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	800

NMR Refinement
Method	Details	Software
na		CYANA

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	50
Conformers Submitted Total Number	10
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
2	structure calculation	CYANA	2.1	Guntert, Mumenthaler and Wuthrich
3	chemical shift assignment	Sparky		Goddard
4	peak picking	Sparky		Goddard

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.